(3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C63H112N10O12 — CID 157125847

About (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 157125847) has the molecular formula C63H112N10O12 and a molecular weight of 1201.65 g/mol. Its IUPAC name is (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 157125847
• Molecular Formula: C63H112N10O12
• Molecular Weight: 1201.65 g/mol
• Exact Mass: 1200.85
• IUPAC Name: (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@H]1NC(=O)[C@@H]([C@@H]2OCCCC[C@H]2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)CC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C63H112N10O12/c1-24-44-59(80)67(17)34-50(75)68(18)45(29-35(2)3)56(77)66-51(39(10)11)62(83)69(19)46(30-36(4)5)55(76)64-43(16)49(74)33-42(15)58(79)70(20)47(31-37(6)7)60(81)71(21)48(32-38(8)9)61(82)72(22)52(40(12)13)63(84)73(23)53(57(78)65-44)54-41(14)27-25-26-28-85-54/h35-48,51-54H,24-34H2,1-23H3,(H,64,76)(H,65,78)(H,66,77)/t41-,42-,43-,44-,45+,46-,47-,48-,51-,52-,53-,54-/m1/s1
• InChIKey: SKBQOUZYLBMKBF-DLWBTFEKSA-N
• XLogP: 4.60
• TPSA: 255.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 157125847) is (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@H]1NC(=O)[C@@H]([C@@H]2OCCCC[C@H]2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)CC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is SKBQOUZYLBMKBF-DLWBTFEKSA-N. The full InChI is InChI=1S/C63H112N10O12/c1-24-44-59(80)67(17)34-50(75)68(18)45(29-35(2)3)56(77)66-51(39(10)11)62(83)69(19)46(30-36(4)5)55(76)64-43(16)49(74)33-42(15)58(79)70(20)47(31-37(6)7)60(81)71(21)48(32-38(8)9)61(82)72(22)52(40(12)13)63(84)73(23)53(57(78)65-44)54-41(14)27-25-26-28-85-54/h35-48,51-54H,24-34H2,1-23H3,(H,64,76)(H,65,78)(H,66,77)/t41-,42-,43-,44-,45+,46-,47-,48-,51-,52-,53-,54-/m1/s1.

What are the key properties of (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1201.65 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9S,15R,18R,21R,24R,27R,30R,33R)-15-ethyl-4,10,13,19,22,25,28,30,33-nonamethyl-18-[(2R,3R)-3-methyloxepan-2-yl]-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 157125847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).